A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy - Université Paris-Est-Créteil-Val-de-Marne Access content directly
Journal Articles Physical Chemistry Chemical Physics Year : 2013

A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy

Halima Mouhib
  • Function : Author
Sebastian Klahm
  • Function : Author
Wolfgang Stahl
Isabelle Kleiner

Abstract

The microwave spectrum of linalool, an acyclic monoterpene, was recorded for the first time in the range from 9 to 16 GHz. The only conformer observed under molecular beam conditions was assigned. Fitting the rotational spectrum with two different programs treating internal rotation yielded the rotational constants A = 1.64674020(46) GHz, B = 0.68219862(16) GHz, C = 0.61875100(20) GHz, and the centrifugal distortion constants. The standard deviation of the fit was close to experimental accuracy. A−E splittings due to the internal rotation of one methyl group could be resolved and the internal rotation barrier was determined to be 400.20(64) cm−1. The results from microwave spectroscopy were used to validate the molecular geometry obtained from quantum chemical calculations.
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hal-03181953 , version 1 (26-03-2021)

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Ha Vinh Lam Nguyen, Halima Mouhib, Sebastian Klahm, Wolfgang Stahl, Isabelle Kleiner. A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy. Physical Chemistry Chemical Physics, 2013, 15 (25), pp.10012. ⟨10.1039/C3CP50271F⟩. ⟨hal-03181953⟩
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